HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 5.420 | 5.156 | 24.718 | 90.00 | 96.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.426 | 5.180 | 24.458 | 90.00 | 95.87 | 90.00 | -464.691 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 5.410 | 5.127 | 24.683 | 90.00 | 97.43 | 90.00 | -68115.452 kJ/mol | 0.22% | Download CIF |
| UMA Best | P21/c (14) | 5.423 | 5.157 | 24.730 | 90.00 | 96.64 | 90.00 | -463.053 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.409 | 5.377 | 23.732 | 90.00 | 95.78 | 90.00 | -464.705 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.341 | 5.188 | 24.659 | 90.00 | 99.71 | 90.00 | -68115.464 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.273 | 5.528 | 23.440 | 90.00 | 99.52 | 90.00 | -463.037 eV | 2.79% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.